5-(4-fluorophenyl)-2-methyl-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 407532
• Molecular Formular: C23H21F4N3
• Molecular Mass: 415.4265528
• Monoisotopic Mass: 415.16716057
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)Cc1c(F)ccc(c1F)F)c1ccc(cc1)F
• InChI: InChI=1S/C23H21F4N3/c1-14-28-11-18(15-4-6-17(24)7-5-15)23(29-14)16-3-2-10-30(12-16)13-19-20(25)8-9-21(26)22(19)27/h4-9,11,16H,2-3,10,12-13H2,1H3
• InChIKey: DQZMTNIMCWXZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine
• Synonyms: 5-(4-fluorophenyl)-2-methyl-4-[1-(2,3,6-trifluorobenzyl)-3-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7126496
• LogD (pH = 7.4): 5.127843
• Log P: 5.2962537
• Molar Refractivity: 108.1249 cm^3
• Polarizability: 41.268135 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.87
• LOG S: -6.05
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4